Dear Colleagues, 

 

There will be a focus session on Density Functional Theory and Beyond (Sorting Category 05.01.01) at the APS March Meeting in Chicago, March 14--18, 2022. We welcome your abstracts! Please see below for a full description of the symposium, and note that the abstract submission deadline for APS is Oct 22nd, 2021 at https://march.aps.org/

Density Functional Theory and Beyond 

Focus Symposium 05.01.01 at the APS March Meeting (Chicago, March 14- March 18, 2022)  

Organizers: Kieron Burke (University of California at Irvine); Neepa Maitra (Rutgers University at Newark) 

Description: Density Functional Theory (DFT), in both its ground-state and time-dependent (TD) flavors, is an exact reformulation of the quantum mechanics of many-body systems. Used in more than 40,000 papers annually, DFT provides a useful balance of accuracy and efficiency for electronic structure and response calculations in molecules, clusters, and solids. DFT is the only computationally feasible quantum mechanical approach to some of the most interesting and topical problems in chemical physics today, including catalysis, new Li battery materials, stacking interactions in DNA, phase transitions, the design of solar cells, electronic transport, laser-control of molecules and solids, ultrafast laser-induced demagnetization, time-resolved spectroscopies, and photodynamics generally. There are however many problems for which the currently used functional approximations and formulations of DFT need improvement; these applications include strongly correlated and multireference systems, transition metal chemistry, dynamics far from equilibrium, and globally accurate potential energy surfaces, and there is significant on-going progress to address these challenges. The effort to find universal methods that work well in all the areas of interest, as required for the most complex applications, also continues. At the same time, there have been significant developments in alternative methods, based on for example, many-body perturbation theory and non-equilibrium Green’s functions. This symposium highlights some of the recent advances in both theory development and applications.  

The symposium welcomes contributed talks to complement the invited talks and to broaden the scope. 

Invited Speakers: 

Tim Gould (Griffith University, Australia) 

Mel Levy (Duke University and North Carolina A&T State University, USA) 

Michele Pavanello (Rutgers University at Newark, USA) 

John Perdew (Temple University, USA) 

Lucia Reining (Ecole Polytechnique, France) 

Sivan Refaely-Abramson (Weizmann Institute, Israel) 

Gianluca Stefanucci (University of Rome Tor Vergata, Italy) 

Weitao Yang (Duke University, USA)